LAMMPS (18 Feb 2013)
# 3d metal shear simulation

units		metal
boundary	s s p

atom_style	atomic
lattice		fcc 3.52
Lattice spacing in x,y,z = 3.52 3.52 3.52
region		box block 0 16.0 0 10.0 0 2.828427
create_box	3 box
Created orthogonal box = (0 0 0) to (56.32 35.2 9.95606)
  2 by 2 by 1 MPI processor grid

lattice		fcc 3.52 orient	x 1 0 0 orient y 0 1 1 orient z 0 -1 1 		origin 0.5 0 0
Lattice spacing in x,y,z = 3.52 4.97803 4.97803
create_atoms	1 box
Created 1912 atoms

pair_style	meam
pair_coeff	* * library.meam Ni4 Ni.meam Ni4 Ni4 Ni4

neighbor	0.3 bin
neigh_modify	delay 5

region		lower block INF INF INF 0.9 INF INF
region		upper block INF INF 6.1 INF INF INF
group		lower region lower
264 atoms in group lower
group		upper region upper
264 atoms in group upper
group		boundary union lower upper
528 atoms in group boundary
group		mobile subtract all boundary
1384 atoms in group mobile

set		group lower type 2
  264 settings made for type
set		group upper type 3
  264 settings made for type

# void

#region		void cylinder z 8 5 2.5 INF INF
#delete_atoms	region void

# temp controllers

compute		new3d mobile temp
compute		new2d mobile temp/partial 0 1 1

# equilibrate

velocity	mobile create 300.0 5812775 temp new3d
fix		1 all nve
fix		2 boundary setforce 0.0 0.0 0.0

fix		3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify	3 temp new3d

thermo		25
thermo_modify	temp new3d
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)

timestep	0.001
run		100
Memory usage per processor = 5.9664 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
       0          300   -8232.7767            0   -8179.1466    1386.6643     19547.02 
      25    221.59546   -8187.6813            0   -8148.0673    9100.4509     19547.02 
      50          300   -8150.0685            0   -8096.4384    10317.407    19685.743 
      75    307.76021   -8164.6669            0   -8109.6496    6289.7138    19757.814 
     100          300   -8176.5141            0    -8122.884    4162.2559    19873.327 
Loop time of 0.435571 on 4 procs for 100 steps with 1912 atoms

Pair  time (%) = 0.421216 (96.7044)
Neigh time (%) = 0.00371981 (0.854007)
Comm  time (%) = 0.00860035 (1.9745)
Outpt time (%) = 8.96454e-05 (0.0205811)
Other time (%) = 0.00194496 (0.446531)

Nlocal:    478 ave 492 max 465 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost:    809 ave 822 max 795 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Neighs:    5916 ave 6133 max 5658 min
Histogram: 1 0 0 1 0 0 0 0 1 1
FullNghs:  11832 ave 12277 max 11299 min
Histogram: 1 0 0 1 0 0 0 0 1 1

Total # of neighbors = 47328
Ave neighs/atom = 24.7531
Neighbor list builds = 5
Dangerous builds = 0

# shear

velocity	upper set 1.0 0 0
velocity	mobile ramp vx 0.0 1.0 y 1.4 8.6 sum yes

unfix		3
fix		3 mobile temp/rescale 10 300.0 300.0 10.0 1.0
fix_modify	3 temp new2d

#dump		1 all atom 500 dump.meam.shear

#dump		1 all image 100 image.*.jpg type type #		axes yes 0.8 0.02 view 0 0 zoom 1.5 up 0 1 0 adiam 2.0
#dump_modify	1 pad 4

thermo		100
thermo_modify	temp new2d
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)

reset_timestep	0
run		3000
Memory usage per processor = 6.01067 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
       0    295.42794   -8176.5141            0   -8141.3183    3169.3113     19886.93 
     100    292.02876   -8176.5475            0   -8141.7567   -826.45881    19918.758 
     200    306.10676   -8176.7837            0   -8140.3158   -1371.1065    19948.794 
     300          300   -8172.6378            0   -8136.8974   -1736.2602    20086.712 
     400    306.48529   -8168.4581            0   -8131.9451    -957.8783    20111.985 
     500    309.89005   -8166.3097            0    -8129.391   -1024.7828    20200.517 
     600    302.35862   -8157.8008            0   -8121.7794    540.69714    20316.092 
     700    292.46062   -8149.9463            0   -8115.1041     1709.248    20448.424 
     800    306.03297    -8139.326            0   -8102.8669    4197.3195    20522.955 
     900    302.01714   -8127.2712            0   -8091.2905    6337.0018    20634.106 
    1000          300   -8112.4155            0    -8076.675    7383.2425    20759.915 
    1100    303.06207   -8097.0321            0   -8060.9268    7921.3462    20879.616 
    1200    300.99295   -8079.4118            0   -8043.5531    10534.001    20995.654 
    1300          300   -8065.6269            0   -8029.8865     10683.83    21125.127 
    1400          300   -8050.6108            0   -8014.8704    9586.4735    21255.821 
    1500          300   -8041.9686            0   -8006.2281    9655.7424    21365.751 
    1600    308.48003   -8031.9005            0   -7995.1498    10878.449    21496.446 
    1700          300   -8018.8868            0   -7983.1463    11313.466     21610.04 
    1800          300    -8011.819            0   -7976.0786    11545.414    21730.963 
    1900          300   -8008.9295            0   -7973.1891    9195.9922    21861.658 
    2000          300   -8013.4803            0   -7977.7399    5835.8211    21977.695 
    2100          300   -8024.1289            0   -7988.3885    1247.1291    22107.168 
    2200          300   -8035.3879            0   -7999.6475    755.15155    22219.541 
    2300          300    -8039.784            0   -8004.0436    990.04968    22355.121 
    2400          300   -8044.0207            0   -8008.2803   -798.93073    22469.937 
    2500          300   -8045.7015            0   -8009.9611      -2282.7    22588.417 
    2600    309.16599   -8043.0604            0    -8006.228    -1333.726    22713.005 
    2700    297.78976   -8035.0476            0   -7999.5705   -1819.5883    22842.478 
    2800    306.30156    -8029.889            0   -7993.3979   -155.02495    22962.179 
    2900          300   -8028.0102            0   -7992.2698    731.08083    23083.102 
    3000          300   -8025.8905            0     -7990.15    2169.2725    23200.361 
Loop time of 13.8874 on 4 procs for 3000 steps with 1912 atoms

Pair  time (%) = 13.3529 (96.1508)
Neigh time (%) = 0.161529 (1.16313)
Comm  time (%) = 0.316078 (2.276)
Outpt time (%) = 0.000714779 (0.00514694)
Other time (%) = 0.0562313 (0.404907)

Nlocal:    478 ave 511 max 445 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost:    787.5 ave 833 max 753 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs:    5805 ave 6124 max 5486 min
Histogram: 1 1 0 0 0 0 0 0 1 1
FullNghs:  11610 ave 12225 max 11027 min
Histogram: 1 1 0 0 0 0 0 0 1 1

Total # of neighbors = 46440
Ave neighs/atom = 24.2887
Neighbor list builds = 222
Dangerous builds = 0
